A sixth-order image approximation to the ionic solvent induced reaction Field

Journal of Scientific Computing

Volumn 41, Issue 3, 2009, Pages 411-435

  Xiang, Ming ^a   Deng, Shaozhong ^a   Cai, Wei ^a  

^a UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE   (United States)

Author keywords

Hybrid solvation model; Ionic solvent; Method of images; Reaction field

Indexed keywords

CONVERGENCE RATES; DIELECTRIC SPHERES; FAST IMPLEMENTATION; FORCE FIELD CALCULATIONS; FOURTH-ORDER; IMAGE CHARGES; IMAGE POINTS; LINE CHARGES; LOW IONIC STRENGTH; NUMERICAL RESULTS; POINT CHARGE; RADIAL DIRECTION; REACTION FIELDS; SOLVATION MODELS; SOLVENT INDUCED; SOLVENT METHOD; TWO-LINE;

CONVERGENCE OF NUMERICAL METHODS; SOLVATION; SOLVENTS;

IONIC STRENGTH;

EID: 72249104252     PISSN: 08857474     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10915-009-9307-z     Document Type: Article

References (24)

1. Abramowitz, M., Stegun, I.A.: Handbook of Mathematical Functions with Formulas, Graphs, and Mathematical Tables. Dover, New York (1972)
2. W. Cai S. Deng D. Jacobs 2007 Extending the fast multipole method to charges inside or outside a dielectric sphere J. Comput. Phys. 223 846 864 05156480 10.1016/j.jcp.2006.10.019 2319236
3. J. Carrier L.F. Greengard V. Rokhlin 1988 A fast adaptive multipole algorithm for particle simulations SIAM J. Sci. Stat. Comput. 9 669 686 0656.65004 10.1137/0909044 945931
4. H. Cheng L.F. Greengard V. Roklin 1999 A fast adaptive multipole algorithm in three dimensions J. Comput. Phys. 155 468 498 0937.65126 10.1006/jcph.1999.6355 1723309
5. S. Deng W. Cai 2007 Discrete image approximations of ionic solvent induced reaction field to charges Commun. Comput. Phys. 2 1007 1026
6. S. Deng W. Cai 2007 Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: High-order image approximations for reaction fields J. Comput. Phys. 227 1246 1266 1143.78011 10.1016/j.jcp.2007.09.001 2442394
7. L. Esselink 1995 A comparison of algorithms for long-range interactions Comput. Phys. Commun. 87 375 395 10.1016/0010-4655(95)00003-X
8. W. Gautschi 1994 Algorithm 726: ORTHPOL-a package of routines for generating orthogonal polynomials and Gauss-type quadrature rules ACM Trans. Math. Softw. 20 21 62 0888.65013 10.1145/174603.174605
9. Gradshteyn, I.S., Ayzhik, I.M.: Table of Integrals, Series, and Products. Academic Press, Boston (1994)
10. Greengard, L.F.: The Rapid Evaluation of Potential Fields in Particle Systems. MIT, Cambridge (1987)
11. L.F. Greengard J. Huang 2002 A new version of the fast multipole method for screened Coulomb interactions in three dimensions J. Comput. Phys. 180 642 658 1143.78372 10.1006/jcph.2002.7110 1917861
12. L.F. Greengard V. Rokhlin 1987 A fast algorithm for particle simulations J. Comput. Phys. 73 325 348 0629.65005 10.1016/0021-9991(87)90140-9 918448
13. L.F. Greengard V. Rokhlin 1997 A new version of the fast multipole method for the Laplace equation in three dimensions Acta Numer. 6 229 269 10.1017/S0962492900002725 1489257
14. A. Juffer E.F.F. Botta B.A.M. van Keulen A. van der Ploeg H.J.C. Berendsen 1991 The electric potential of a macromolecule in a solvent: A fundamental approach J. Comput. Phys. 97 144 171 0743.65094 10.1016/0021- 9991(91)90043-K
15. M.S. Lee M.A. Olson 2005 Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method J. Phys. Chem. B 109 5223 5236 10.1021/jp046377z (Pubitemid 40407743)
16. M.S. Lee F.R. Salsbury Jr. M.A. Olson 2004 An efficient hybrid explicit/implicit solvent method for biomolecular simulations J. Comput. Chem. 25 1967 1978 10.1002/jcc.20119
17. I.V. Lindell 1992 Electrostatic image theory for the dielectric sphere. Radio Sci. 27 1 8
18. B. Lu X. Cheng J.A. McCammon 2007 New-version-fast-multipole-method accelerated electrostatic calculations in biomolecular systems J. Comput. Phys. 226 1348 1366 1121.92007 10.1016/j.jcp.2007.05.026 2356376
19. Morse, P.M., Feshbach, H.: Methods of Theoretical Physics. McGraw-Hill, New York (1953)
20. Neumann, C.: Hydrodynamische Untersuchen nebst einem Anhang uber die Probleme der Elecktrostatik und der magnetischen Induktion. Teubner, Leipzig, pp. 279-282 (1883)
21. W.T. Norris 1995 Charge images in a dielectric sphere IEE Proc. Sci. Meas. Technol. 142 142 150 10.1049/ip-smt:19951564
22. Okur, A., Simmerling, C.: Hybrid explicit/implicit solvation methods. In: Spellmeyer, D. (ed.) Annu. Rep. Comput. Chem., vol. 2, chap. 6 (2006)
23. J.R. Phillips J.K. White 1997 A precorrected-FFT method for electrostatic analysis of complicated 3-D structures IEEE Trans. Comput. Aided Des. Integr. Circ. Syst. 10 1059 1072 10.1109/43.662670
24. L. Ying G. Biros D. Zorin 2004 A kernel-independent adaptive fast multipole algorithm in two and three dimensions J. Comput. Phys. 196 591 626 1053.65095 10.1016/j.jcp.2003.11.021 2054351 (Pubitemid 38613258)